MMsINC Database Search


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MMsINC code: MMs01621863

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)Nc1cccc(C)c1C)C

InChI:

InChI=1/C17H17NO3/c1-11-5-4-6-15(12(11)2)18-16(19)13-7-9-14(10-8-13)17(20)21-3/h4-10H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6269 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.37099	SlogP: 3.34234	Reactive groups: 0

Topological Properties
Globularity: 0.0135616	Sterimol/B1: 2.4147	Sterimol/B2: 2.60526	Sterimol/B3: 2.79732
Sterimol/B4: 5.886	Sterimol/L: 17.427

Surface and Volume Properties
Accessible surface: 533.361	Positive charged surface: 330.146	Negative charged surface: 203.215	Volume: 278.875
Hydrophobic surface: 463.774	Hydrophilic surface: 69.587

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.